N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide

C25H24N2O3S2 — CID 17246611

IUPACN-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(C)cc4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H24N2O3S2/c1-17-4-8-19(9-5-17)16-27(32(3,29)30)22-12-13-23-20(14-22)15-24(31-23)25(28)26-21-10-6-18(2)7-11-21/h4-15H,16H2,1-3H3,(H,26,28)
InChIKeyOAWPPJZULXCJBB-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.74
Rot. Bonds6

About N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide

N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (PubChem CID 17246611) has the molecular formula C25H24N2O3S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
PubChem CID17246611
Molecular FormulaC25H24N2O3S2
Molecular Weight464.61 g/mol
Exact Mass464.12
IUPAC NameN-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(C)cc4)cc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H24N2O3S2/c1-17-4-8-19(9-5-17)16-27(32(3,29)30)22-12-13-23-20(14-22)15-24(31-23)25(28)26-21-10-6-18(2)7-11-21/h4-15H,16H2,1-3H3,(H,26,28)
InChIKeyOAWPPJZULXCJBB-UHFFFAOYSA-N
XLogP5.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246628
N-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246727
N-(2,5-dimethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246614
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 17246595
N-(2-ethylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246618
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3,5-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246738
N-benzyl-N-methyl-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide
CID 17246656
5-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
CID 17246686
5-[ethyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)-1-benzothiophene-2-carboxamide
CID 100767829
N-(3,5-dimethylphenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810624
5-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclooctyl-1-benzothiophene-2-carboxamide
CID 17246785
N-[2-(4-benzylpiperidine-1-carbonyl)-1-benzothiophen-5-yl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 17246660

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide (CID 17246611) is N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is Cc1ccc(CN(c2ccc3sc(C(=O)Nc4ccc(C)cc4)cc3c2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is OAWPPJZULXCJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S2/c1-17-4-8-19(9-5-17)16-27(32(3,29)30)22-12-13-23-20(14-22)15-24(31-23)25(28)26-21-10-6-18(2)7-11-21/h4-15H,16H2,1-3H3,(H,26,28).
What are the key properties of N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide?
N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[(4-methylphenyl)methyl-methylsulfonylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17246611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).